GENERAL INFO
| Title: | propyrisulfuron_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427923 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.695042 |
| S2 | C15 | 1.729221 |
| S2 | N11 | 1.656561 |
| S2 | O3 | 1.447287 |
| S2 | O4 | 1.442174 |
| O5 | C24 | 1.210568 |
| O6 | C29 | 1.424855 |
| O6 | C26 | 1.320004 |
| O7 | C30 | 1.424990 |
| O7 | C27 | 1.319826 |
| N8 | C15 | 1.369964 |
| N8 | C18 | 1.366517 |
| N8 | N9 | 1.325704 |
| N9 | C16 | 1.303444 |
| N10 | C22 | 1.329137 |
| N10 | C18 | 1.326499 |
| N11 | C24 | 1.370227 |
| N11 | H48 | 1.029666 |
| N12 | C25 | 1.377358 |
| N12 | C24 | 1.376032 |
| N12 | H40 | 1.011728 |
| N13 | C26 | 1.329094 |
| N13 | C25 | 1.322369 |
| N14 | C27 | 1.325152 |
| N14 | C25 | 1.319617 |
| C15 | C22 | 1.382559 |
| C16 | C17 | 1.494508 |
| C16 | C20 | 1.424195 |
| C17 | C19 | 1.530492 |
| C17 | H31 | 1.093513 |
| C17 | H32 | 1.091573 |
| C18 | C21 | 1.404349 |
| C19 | C23 | 1.519645 |
| C19 | H33 | 1.093621 |
| C19 | H34 | 1.092892 |
| C20 | C21 | 1.358472 |
| C20 | H35 | 1.081204 |
| C21 | H36 | 1.080571 |
| C23 | H38 | 1.091542 |
| C23 | H39 | 1.091484 |
| C23 | H37 | 1.090533 |
| C26 | C28 | 1.384422 |
| C27 | C28 | 1.390803 |
| C28 | H41 | 1.080175 |
| C29 | H42 | 1.091452 |
| C29 | H43 | 1.090949 |
| C29 | H44 | 1.086899 |
| C30 | H46 | 1.090105 |
| C30 | H45 | 1.090044 |
| C30 | H47 | 1.086876 |
Solvation input
| CPCM Dielectric | -0.04438620Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.50312971 | Eh |
| Nuclear Repulsion | 3483.32645995 | Eh |
| Electronic Energy | -5721.82958966 | Eh |
| One Electron Energy | -9998.54767331 | Eh |
| Two Electron Energy | 4276.71808365 | Eh |
| Potential Energy | -4469.94518139 | Eh |
| Kinetic Energy | 2231.44205168 | Eh |
| Virial Ratio | 2.00316436 | |
| Dispersion correction | -0.026029854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.97320 | -33.85957 | 4.11363 |
| y | 20.80183 | -17.44647 | 3.35536 |
| z | -20.92474 | 20.11641 | -0.80833 |
| μ [Debye] | 13.64872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50312971 | Eh |
| Final Single Point Energy | -2238.52915956 | |
| CPCM Dielectric | -0.0443862 | Eh |
| Nuclear Repulsion | 3483.32645995 | Eh |
| Dispersion correction | -0.026029854 | Eh |
Report data
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